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    33 repositories

    • McUtils

      Public
      Utility packages and classes
      Python
      •
      MIT License
      •4•0•0•0•Updated Mar 23, 2026Mar 23, 2026

    • Psience

      Public
      nerds luv psience
      Python
      •
      MIT License
      •2•5•1•0•Updated Mar 22, 2026Mar 22, 2026

    • h3o_mobml-nn_potential

      Public
      This is the GitHub repo to support the manuscript "Diffusion Monte Carlo Study of the Structure and Spectroscopy of H3O-"
      Python
      •
      Apache License 2.0
      •0•0•0•0•Updated Sep 18, 2025Sep 18, 2025

    • pyrotations

      Public
      Python
      •0•0•0•0•Updated Jun 30, 2025Jun 30, 2025

    • PyDVR

      Public
      A python DVR implementation
      Python
      •4•4•0•0•Updated Jun 24, 2025Jun 24, 2025

    • finx

      Public
      simple Jekyll theme
      JavaScript
      •2•0•0•0•Updated May 15, 2025May 15, 2025

    • ionic_water_mobml-nn_potential

      Public
      This is the GitHub repo to support the manuscript "Machine Learning Approaches for Developing Potential Surfaces: Applications to OH−(H2O)n (n = 1 − 3) Complexe…
      computational-chemistrydiffusion-monte-carlomachine-learning-potential
      computational-chemistrydiffusion-monte-carlomachine-learning-potentialmob-mlionic-water-systems
      Jupyter Notebook
      •
      Apache License 2.0
      •0•0•0•0•Updated Mar 14, 2025Mar 14, 2025

    • pyvibdmc

      Public
      A general purpose library to study vibrational problems using diffusion monte carlo
      Python
      •
      MIT License
      •5•0•0•0•Updated Sep 26, 2024Sep 26, 2024

    • .github

      Public
      0•0•0•0•Updated Sep 6, 2024Sep 6, 2024

    • References

      Public
      Collection of Markdown tutorials and other documentation
      Mathematica
      •5•1•0•3•Updated Sep 1, 2023Sep 1, 2023

    • Peeves

      Public
      Mini-CI package: simplified test running + generation of documentation
      Python
      •
      MIT License
      •0•0•0•0•Updated Aug 4, 2023Aug 4, 2023

    • PyVibPTn

      Public
      A package for doing vibrational perturbation theory
      Python
      •
      MIT License
      •0•2•0•0•Updated Oct 6, 2022Oct 6, 2022

    • Binder-McUtils

      Public
      Provides a binder environment for McUtils
      Jupyter Notebook
      •0•0•0•0•Updated May 7, 2022May 7, 2022

    • McEnv

      Public
      Simple docker env for consistent code eval
      Python
      •0•0•0•0•Updated Nov 18, 2021Nov 18, 2021

    • tensorflow-mpi-container

      Public
      Base container with tensorflow and MPI so we don't need to keep rebuilding MPI
      Dockerfile
      •0•0•0•0•Updated Nov 18, 2021Nov 18, 2021

    • NN-DMC-Training

      Public
      Template files for NN-DMC training
      Python
      •0•0•0•0•Updated Jul 1, 2021Jul 1, 2021

    • mpi-centos-container

      Public
      CentOS build of MPI for Mox
      Dockerfile
      •0•0•0•0•Updated Jun 24, 2021Jun 24, 2021

    • NMAnalysis_DMC

      Public
      Calculating pseudo-normal modes given a DMC wave function by diagonalizing the mass-weighted second moments (of internal coordintes) matrix
      Python
      •1•0•0•0•Updated Jun 16, 2021Jun 16, 2021

    • PyHPCDMC

      Public
      A high-performance computing implementation of DMC
      C++
      •0•0•0•0•Updated May 5, 2021May 5, 2021

    • RynLib

      Public
      Containerized DMC application for HPCs
      C++
      •
      MIT License
      •1•0•0•0•Updated Feb 17, 2021Feb 17, 2021

    • Notes

      Public
      Assorted notes that might have public interest. We'd call it a blog, but we're not really bloggers.
      0•0•0•0•Updated Jan 18, 2021Jan 18, 2021

    • WaterHexamer

      Public
      Python
      •1•0•0•0•Updated Jan 7, 2021Jan 7, 2021

    • BinderEnv

      Public
      The environment for our Binder deployment
      Python
      •0•0•0•0•Updated Sep 3, 2020Sep 3, 2020

    • DumbGDrive

      Public
      Simple, scriptable hook into the Google Drive API for Python
      Python
      •0•0•0•0•Updated Jun 12, 2020Jun 12, 2020

    • PyVPT

      Public archive
      Python implementation of some VPT stuff
      Python
      •0•0•0•0•Updated Apr 10, 2020Apr 10, 2020

    • ProtWaterPot

      Public
      Python
      •1•0•0•0•Updated Jan 23, 2020Jan 23, 2020

    • RynDMC

      Public archive
      A general package for doing DMC
      Python
      •0•0•0•0•Updated Nov 15, 2019Nov 15, 2019

    • SHtuff

      Public
      some little traish
      Shell
      •0•0•0•0•Updated Jun 28, 2019Jun 28, 2019

    • GroundStateApproximation

      Public
      GSA for DMC Ground State for Water Clusters
      Python
      •1•0•0•0•Updated May 28, 2019May 28, 2019

    • H5Plus

      Public archive
      Work on the H5+ molecular ion
      Mathematica
      •1•1•0•1•Updated Apr 27, 2019Apr 27, 2019
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